Hi,<div><br></div><div>Why have you commented out the mixing section? Those settings will surely converge more rapidly than the default. You can also lower ALPHA for increased stability or increase the smearing temperature.</div><div><div><br></div><div>-T</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 15, 2021 at 5:33:02 PM UTC-4 jona...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">First, thank you for your rapid response and kindness. In attachment there is the ongoing output.<div>Best regards,</div><div>Jonathan</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno lun 15 mar 2021 alle ore 22:11 Nicholas Winner <<a href data-email-masked rel="nofollow">n...@berkeley.edu</a>> ha scritto:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Please attach your output as so we can see the progression of the GEO_OPT.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 15, 2021 at 2:09:28 PM UTC-7 <a href data-email-masked rel="nofollow">jona...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi, <div> I am doing a geometry optimization of a Pd slab with a molecule of ethanol. I have controlled both the coordinates and the periodicity of the problem and they seem ok. ALso, a single SCF run converges. The problem is in the geometry optimization. Where I do errors? Thank you</div></blockquote></div>

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